2-(2,5-dibromophenyl)acetic acid

• ChemBase ID: 61701
• Molecular Formular: C8H6Br2O2
• Molecular Mass: 293.94004
• Monoisotopic Mass: 291.87345343
• SMILES: C(=O)(Cc1c(ccc(c1)Br)Br)O
• Canonical SMILES: OC(=O)Cc1cc(Br)ccc1Br
• InChI: InChI=1S/C8H6Br2O2/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3H,4H2,(H,11,12)
• InChIKey: NKZKFWYEXDBOTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dibromophenyl)acetic acid
• IUPAC Traditional name: (2,5-dibromophenyl)acetic acid
• Synonyms: 2-(2,5-Dibromophenyl)acetic acid; 2,5-Dibromophenylacetic acid

Database IDs

• CAS Number: 203314-28-7
• MDL Number: MFCD02664691
• PubChem SID: 162027442
• PubChem CID: 4263195

CALCULATED PROPERTIES

• Acid pKa: 2.3952875
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.1820797
• LogD (pH = 7.4): -0.36667144
• Log P: 3.1484993
• Molar Refractivity: 52.6112 cm^3
• Polarizability: 20.526646 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: false

Product Information

• Purity: 98%